Li adsorption on monolayer and bilayer MoS2 as an ideal substrate for hydrogen storage*

Project supported by the National Key Basic Research Program of China (Grant No. 2012CB932304), the National Natural Science Foundation of China (Grant No. 21763007), the Innovation Team Foundation of the Education Department of Guizhou Province, China (Grant No. [2014]35), and the Key Laboratory of Low Dimensional Condensed Matter Physics of Higher Educational Institution of Guizhou Province, China (Grant No. [2016]002).

Zhang Cheng1, 2, Tang Shaolong2, †, Deng Mingsen3, ‡, Du Youwei2
       

(color online) Simulation snapshots of the hydrogen molecule dissociates on both sides of H2 adsorption on Θ = 1 Li coverage monolayer MoS2 system with the simulation temperature set to 300 K.